[Wien] Supercell

Ercan UCGUN eucgun at mail.dumlupinar.edu.tr
Tue Feb 10 11:12:05 CET 2004


Dear Wien2k users,
I am working on FeMn alloys and trying to get some results with supercell
structure. I have some questions about supercell:
1) What is the main thing to care about? Rename the atoms such as Fe1,Fe2,... ?
2) Or rename the atoms such as Fe1,Fe2,.. and change the position of one atom
as well ?
3) If I need to change the position of one atom, what is the key point ? For
example, if i have a position like 0.5,0.5,0.5, is it possible to change this
position to 0.5,0.5,0,48 ?

Thanks in advance. 

Yard. Doc. Dr. Ercan UCGUN
Dumlupinar Universitesi
Fen Edebiyat Fakultesi
Fizik Bolumu
Kutahya / TURKEY




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